CID 13542526

3-methyl-5-benzofuranol

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC1=COC2=C1C=C(C=C2)O

InChI

InChI=1S/C9H8O2/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,10H,1H3

InChIKey

CFWUXOWTWHWMSB-UHFFFAOYSA-N

Compound name

3-methyl-1-benzofuran-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 148.05243 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	149.059706	124.5
[M+Na]+	171.041648	136.0
[M-H]-	147.045154	129.8
[M+NH4]+	166.086253	147.6
[M+K]+	187.015588	134.4
[M+H-H2O]+	131.049690	120.3
[M+HCOO]-	193.050631	149.4
[M+CH3COO]-	207.066281	172.1
[M+Na-2H]-	169.027096	133.7
[M]+	148.05188142	128.0
[M]-	148.05297858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe